2-(4-(2-((2-(3-((2-Amino-5-(cyclopropylmethoxy)-3,3-dimethyl-3H-indol-6-yl)oxy)propyl)isoindolin-5-yl)oxy)ethyl)-1H-1,2,3-triazol-1-yl)-1-(4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)ethan-1-one

ID: ALA4451634

Chembl Id: CHEMBL4451634

PubChem CID: 137349494

Max Phase: Preclinical

Molecular Formula: C42H58N8O4

Molecular Weight: 738.98

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21

Standard InChI:  InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)

Standard InChI Key:  XPEJZXWPKDAYFX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4451634

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Associated Targets(Human)

SPIN1 Tchem Spindlin-1 (66 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U2OS (164939 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SPIN2B Tchem Spindlin-2B (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SPIN3 Tchem Spindlin-3 (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SPIN4 Tchem Spindlin-4 (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCC040 (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: YesParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 738.98Molecular Weight (Monoisotopic): 738.4581AlogP: 5.48#Rotatable Bonds: 17
Polar Surface Area: 123.57Molecular Species: BASEHBA: 11HBD: 1
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: 10.17CX LogP: 4.38CX LogD: 0.11
Aromatic Rings: 3Heavy Atoms: 54QED Weighted: 0.18Np Likeness Score: -1.00

References

1. Fagan V, Johansson C, Gileadi C, Monteiro O, Dunford JE, Nibhani R, Philpott M, Malzahn J, Wells G, Faram R, Cribbs AP, Halidi N, Li F, Chau I, Greschik H, Velupillai S, Allali-Hassani A, Bennett J, Christott T, Giroud C, Lewis AM, Huber KVM, Athanasou N, Bountra C, Jung M, Schüle R, Vedadi M, Arrowsmith C, Xiong Y, Jin J, Fedorov O, Farnie G, Brennan PE, Oppermann U..  (2019)  A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.,  62  (20): [PMID:31550156] [10.1021/acs.jmedchem.9b00562]

Source